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- ChemComp-KZT: ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-e... -

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Basic information

EntryDatabase: PDB chemical components / ID: KZT
NameName: ~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-quinolin-4-yl-ethanamide

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Chemical information

Composition
Formula: C24H27N3O4S / Number of atoms: 59 / Formula weight: 453.554 / Formal charge: 0
Others

6s7w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KZT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S7W
History
Create componentJul 8, 2019
Initial releaseSep 25, 2019
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)Cc2ccnc3c2cccc3)S(=O)(=O)N4CCCCCC4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1NC(=O)Cc2ccnc3ccccc23)[S](=O)(=O)N4CCCCCC4
OpenEye OEToolkits 2.0.7COc1ccc(cc1NC(=O)Cc2ccnc3c2cccc3)S(=O)(=O)N4CCCCCC4

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InChI

InChI 1.03InChI=1S/C24H27N3O4S/c1-31-23-11-10-19(32(29,30)27-14-6-2-3-7-15-27)17-22(23)26-24(28)16-18-12-13-25-21-9-5-4-8-20(18)21/h4-5,8-13,17H,2-3,6-7,14-16H2,1H3,(H,26,28)

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InChIKey

InChI 1.03NMFIWQRACOVPFY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6s7w:
Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(quinolin-4-yl)acetamide

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